4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

C11H12F3OS+ — CID 176808022

IUPAC4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1ccccc1[S+]1CCOCC1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1
InChIKeyOASHFLBJSFRGET-UHFFFAOYSA-N
MW249.28 g/mol
LogP2.71
Rot. Bonds1

About 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium

4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (PubChem CID 176808022) has the molecular formula C11H12F3OS+ and a molecular weight of 249.28 g/mol. Its IUPAC name is 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.

Molecular Properties

Compound Name4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
PubChem CID176808022
Molecular FormulaC11H12F3OS+
Molecular Weight249.28 g/mol
Exact Mass249.06
IUPAC Name4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium
SMILESFC(F)(F)c1ccccc1[S+]1CCOCC1
InChIInChI=1S/C11H12F3OS/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1
InChIKeyOASHFLBJSFRGET-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,1-Trifluoro-3-(2-methylphenyl)sulfanylpropan-2-one
CID 66465191
3-(2-Ethylphenyl)sulfanyl-1,1,1-trifluoropropan-2-one
CID 76323927
1-Tert-butylsulfanyl-2-(2,2-difluoroethenyl)benzene
CID 134860103
1-(Phenylsulfanyl)-2-(trifluoromethyl)benzene
CID 42642737
2-(Trifluoromethyl)thiophenol, S-acetyl-
CID 91691902
Benzyl 2-(trifluoromethyl)phenyl sulfide
CID 11615962
(4-Trifluoromethyl-phenylsulfanyl)-acetic acid ethyl ester
CID 58198439
(Trifluoromethyl)thiochroman
CID 129813422
[2-[[(1S)-1-methoxypropyl]sulfanylmethyl]phenyl]-propan-2-yl-(trifluoromethylsulfonyloxy)sulfanium
CID 135033587
2-[4-(Trifluoromethyl)phenyl]sulfinyloxetane
CID 135043561
1-(Difluoromethyl)-2-phenylsulfanylbenzene
CID 150070990
1-Cyclopropylsulfanyl-2-(difluoromethyl)benzene
CID 176437962

Frequently Asked Questions

What is the IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The IUPAC name of 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium (CID 176808022) is 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium.
What is the SMILES notation for 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The canonical SMILES for 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is FC(F)(F)c1ccccc1[S+]1CCOCC1.
What is the InChIKey of 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
The InChIKey is OASHFLBJSFRGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3OS/c12-11(13,14)9-3-1-2-4-10(9)16-7-5-15-6-8-16/h1-4H,5-8H2/q+1.
What are the key properties of 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium?
4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium has a molecular weight of 249.28 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethyl)phenyl]-1,4-oxathian-4-ium is sourced from PubChem (CID 176808022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).